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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-117.525423
Energy at 298.15K-117.531803
HF Energy-117.066365
Nuclear repulsion energy75.187551
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 3199 3032 0.00      
2 A1' 1540 1460 0.00      
3 A1' 1237 1173 0.00      
4 A1" 1162 1102 0.00      
5 A2' 1090 1034 0.00      
6 A2" 3295 3124 26.33      
7 A2" 859 815 0.18      
8 E' 3187 3021 18.11      
8 E' 3187 3021 18.11      
9 E' 1474 1397 0.59      
9 E' 1474 1397 0.59      
10 E' 1077 1021 5.35      
10 E' 1077 1021 5.35      
11 E' 914 866 18.93      
11 E' 914 866 18.93      
12 E" 3276 3105 0.00      
12 E" 3276 3105 0.00      
13 E" 1219 1155 0.00      
13 E" 1219 1155 0.00      
14 E" 742 703 0.00      
14 E" 742 703 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18079.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 17137.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVDZ
ABC
0.66306 0.66306 0.41524

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.876 0.000
C2 0.758 -0.438 0.000
C3 -0.758 -0.438 0.000
H4 0.000 1.466 0.921
H5 1.269 -0.733 0.921
H6 -1.269 -0.733 0.921
H7 0.000 1.466 -0.921
H8 1.269 -0.733 -0.921
H9 -1.269 -0.733 -0.921

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.51671.51671.09352.24642.24641.09352.24642.2464
C21.51671.51672.24641.09352.24642.24641.09352.2464
C31.51671.51672.24642.24641.09352.24642.24641.0935
H41.09352.24642.24642.53882.53881.84133.13623.1362
H52.24641.09352.24642.53882.53883.13621.84133.1362
H62.24642.24641.09352.53882.53883.13623.13621.8413
H71.09352.24642.24641.84133.13623.13622.53882.5388
H82.24641.09352.24643.13621.84133.13622.53882.5388
H92.24642.24641.09353.13623.13621.84132.53882.5388

picture of Cyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.000 C1 C2 H5 117.862
C1 C2 H8 117.862 C1 C3 C2 60.000
C1 C3 H6 117.862 C1 C3 H9 117.862
C2 C1 C3 60.000 C2 C1 H4 117.862
C2 C1 H7 117.862 C2 C3 H6 117.862
C2 C3 H9 117.862 C3 C1 H4 117.862
C3 C1 H7 117.862 C3 C2 H5 117.862
C3 C2 H8 117.862 H4 C1 H7 114.682
H5 C2 H8 114.682 H6 C3 H9 114.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability